REMARK Name = BDB043620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.900 -0.491 0.714 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.647 -0.706 1.958 0.00 0.00 -0.303 N ATOM 3 H LIG 1 2.386 -1.370 1.764 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 2.270 0.337 2.604 0.00 0.00 +0.233 C ATOM 5 O LIG 1 3.478 0.507 2.412 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 1.457 1.134 3.626 0.00 0.00 +0.167 C BRANCH 6 7 ATOM 7 N LIG 1 1.905 0.817 5.029 0.00 0.00 -0.168 NA ATOM 8 H LIG 1 1.464 1.462 5.691 0.00 0.00 +0.150 HD BRANCH 7 9 ATOM 9 S LIG 1 1.607 -0.736 5.573 0.00 0.00 +0.098 S ATOM 10 O LIG 1 0.336 -1.165 5.045 0.00 0.00 -0.141 OA ATOM 11 O LIG 1 1.863 -0.749 6.993 0.00 0.00 -0.141 OA BRANCH 9 12 ATOM 12 N LIG 1 2.827 -1.604 4.817 0.00 0.00 -0.162 NA ATOM 13 C LIG 1 4.225 -1.185 5.164 0.00 0.00 +0.138 C ATOM 14 C LIG 1 5.221 -2.242 4.679 0.00 0.00 +0.177 C ATOM 15 O LIG 1 5.046 -3.518 5.319 0.00 0.00 -0.377 OA ATOM 16 C LIG 1 3.701 -3.746 5.766 0.00 0.00 +0.177 C ATOM 17 C LIG 1 2.656 -3.091 4.859 0.00 0.00 +0.138 C ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 1.688 2.632 3.350 0.00 0.00 +0.065 C BRANCH 18 19 ATOM 19 C LIG 1 0.892 3.549 4.254 0.00 0.00 -0.045 A ATOM 20 C LIG 1 1.547 4.348 5.204 0.00 0.00 +0.004 A ATOM 21 C LIG 1 0.815 5.184 6.049 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.574 5.233 5.956 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -1.235 4.439 5.021 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -0.505 3.602 4.174 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 C LIG 1 -0.462 0.224 0.843 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -1.454 -0.290 0.020 0.00 0.00 -0.308 N ATOM 27 H LIG 1 -1.159 -0.931 -0.718 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 -0.628 1.246 1.502 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 -2.652 0.505 -0.291 0.00 0.00 +0.108 C BRANCH 29 30 ATOM 30 C LIG 1 -2.269 1.609 -1.331 0.00 0.00 +0.213 C BRANCH 30 31 ATOM 31 C LIG 1 -2.508 1.326 -2.830 0.00 0.00 +0.350 C ATOM 32 F LIG 1 -3.848 1.292 -3.091 0.00 0.00 -0.192 F ATOM 33 F LIG 1 -2.036 2.410 -3.527 0.00 0.00 -0.192 F BRANCH 31 34 ATOM 34 C LIG 1 -1.826 0.019 -3.345 0.00 0.00 +0.288 C ATOM 35 N LIG 1 -1.929 -0.262 -4.709 0.00 0.00 -0.292 N ATOM 36 C LIG 1 -1.681 -1.612 -5.212 0.00 0.00 +0.139 C ATOM 37 C LIG 1 -0.891 -1.641 -6.543 0.00 0.00 +0.137 C ATOM 38 O LIG 1 -0.966 -0.418 -7.293 0.00 0.00 -0.373 OA ATOM 39 C LIG 1 -2.242 0.213 -7.142 0.00 0.00 +0.179 C ATOM 40 C LIG 1 -2.401 0.713 -5.702 0.00 0.00 +0.136 C ATOM 41 O LIG 1 -1.254 -0.774 -2.587 0.00 0.00 -0.269 OA BRANCH 37 42 ATOM 42 C LIG 1 0.581 -2.044 -6.366 0.00 0.00 +0.048 C BRANCH 42 43 ATOM 43 C LIG 1 1.383 -1.121 -5.449 0.00 0.00 +0.080 C BRANCH 43 44 ATOM 44 N LIG 1 2.748 -1.627 -5.250 0.00 0.00 -0.330 NA ATOM 45 H LIG 1 2.820 -2.579 -5.617 0.00 0.00 +0.118 HD ATOM 46 H LIG 1 2.888 -1.745 -4.244 0.00 0.00 +0.118 HD ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 31 34 ENDBRANCH 30 31 BRANCH 30 47 ATOM 47 O LIG 1 -2.894 2.853 -0.940 0.00 0.00 -0.383 OA ATOM 48 H LIG 1 -2.517 3.102 -0.074 0.00 0.00 +0.210 HD ENDBRANCH 30 47 ENDBRANCH 29 30 BRANCH 29 49 ATOM 49 C LIG 1 -3.819 -0.445 -0.640 0.00 0.00 +0.028 C BRANCH 49 50 ATOM 50 C LIG 1 -5.204 -0.115 -0.040 0.00 0.00 -0.009 C ATOM 51 C LIG 1 -5.227 -0.216 1.498 0.00 0.00 +0.003 C ATOM 52 C LIG 1 -6.632 0.024 2.053 0.00 0.00 +0.000 C ATOM 53 C LIG 1 -7.210 1.352 1.572 0.00 0.00 +0.000 C ATOM 54 C LIG 1 -7.175 1.467 0.050 0.00 0.00 +0.000 C ATOM 55 C LIG 1 -5.766 1.236 -0.498 0.00 0.00 +0.003 C ENDBRANCH 49 50 ENDBRANCH 29 49 ENDBRANCH 26 29 ENDBRANCH 1 25 BRANCH 1 56 ATOM 56 C LIG 1 1.691 0.274 -0.368 0.00 0.00 +0.032 C BRANCH 56 57 ATOM 57 C LIG 1 2.933 -0.457 -0.881 0.00 0.00 +0.004 C BRANCH 57 58 ATOM 58 C LIG 1 3.514 0.284 -2.088 0.00 0.00 +0.019 C BRANCH 58 59 ATOM 59 C LIG 1 4.766 -0.400 -2.636 0.00 0.00 +0.103 C BRANCH 59 60 ATOM 60 N LIG 1 5.050 0.045 -3.996 0.00 0.00 -0.327 N ATOM 61 H LIG 1 4.433 -0.338 -4.707 0.00 0.00 +0.148 HD BRANCH 60 62 ATOM 62 C LIG 1 5.772 1.158 -4.371 0.00 0.00 +0.130 C ATOM 63 S LIG 1 6.556 2.199 -3.326 0.00 0.00 -0.019 S BRANCH 62 65 ATOM 64 C LIG 1 6.461 2.304 -6.505 0.00 0.00 +0.127 C ATOM 65 N LIG 1 5.763 1.286 -5.746 0.00 0.00 -0.330 N ATOM 66 H LIG 1 5.457 0.474 -6.264 0.00 0.00 +0.147 HD ENDBRANCH 62 65 ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 1 56 TORSDOF 25